7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-1-ol

• ChemBase ID: 93059
• Molecular Formular: C9H13F7O
• Molecular Mass: 270.1877424
• Monoisotopic Mass: 270.08546258
• SMILES: OCCCCCCC(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: OCCCCCCC(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C9H13F7O/c10-7(8(11,12)13,9(14,15)16)5-3-1-2-4-6-17/h17H,1-6H2
• InChIKey: GQUBVUFBTNFEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-1-ol
• IUPAC Traditional name: 7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-1-ol
• Synonyms: 6-(Perfluoroisopropyl)hexan-1-ol

Database IDs

• MDL Number: MFCD00236074
• PubChem SID: 162079757
• PubChem CID: 2776192

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4871693
• LogD (pH = 7.4): 3.4871693
• Log P: 3.4871693
• Molar Refractivity: 46.6345 cm^3
• Polarizability: 17.156616 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.328
• Refractive Index: 1.373

Safety Information

• Storage Warning: Flammable